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Add value_ref and value to pull_coord_t
2015-04-17
Berk Hess
Add value_ref and value to pull_coord_t
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2015-04-08
Berk Hess
Added pull geometry direction-relative
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2015-03-19
Berk Hess
Removed reduction of dH/dl without FE
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2015-03-12
Berk Hess
Fixed mdrun fp exception with -debug
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2015-03-11
Berk Hess
Added update x copy-back to update timer
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2015-03-11
Berk Hess
Reduced cost of Berendsen pressure coupling
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2015-03-06
Berk Hess
Improve threading of bondeds
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2015-03-05
Berk Hess
Made DD exclusion processing more efficient
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2015-03-05
Berk Hess
SIMD acceleration for LINCS
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2015-03-04
Berk Hess
Allow pull groups of 1 atom with mass 0
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2015-03-04
Berk Hess
COM pulling options per coord, improved cylinder
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2015-03-03
Berk Hess
Fix div by zero in PP/PME ratio
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2015-03-02
Berk Hess
Added parentheses for casts in SIMD macros
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2015-02-24
Berk Hess
Fixed parallel distribution and thread count reporting
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2015-02-12
Berk Hess
Re-fixed PME bug with high OpenMP thread count
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2015-02-06
Berk Hess
Re-enabled SIMD for angles and dihedrals
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2015-02-04
Berk Hess
Correct CUDA kernel energy flag
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2015-01-21
Berk Hess
Corrected RDTSCP warning text
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2015-01-15
Berk Hess
Fix allocation issue with VV integrator
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2014-12-22
Berk Hess
Fixed pbc=xy + 2 walls + Verlet scheme
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2014-12-22
Berk Hess
Fix bug FE + GPU + 2/3D domain decomposition
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2014-12-11
Berk Hess
Added grompp error for pulling to negative distance
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2014-12-09
Berk Hess
Fix recent bug with trilinic 1D DD
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2014-12-08
Berk Hess
Fixed pull coord init with rate!=0, t_start!=0
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2014-12-08
Berk Hess
Added PBC note to comm-mode=angular warning
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2014-12-05
Berk Hess
Make domdec a proper module
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2014-12-05
Berk Hess
Clarified grompp pull error messages
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2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
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2014-12-01
Berk Hess
Added warning for unnecessary soft-core
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2014-11-26
Berk Hess
Fixed triclinic 1xNx1 domain decomposition
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2014-11-25
Berk Hess
Fixed twin-range + freeze + constraints
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2014-11-24
Berk Hess
Avoid NaN in rlist buffer calculation
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2014-11-12
Berk Hess
Corrected parameter for sorting on search grid
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2014-11-12
Berk Hess
Fix DD bonded interaction range print
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2014-10-20
Berk Hess
Removed f_novirsum reduction in Verlet scheme
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2014-10-07
Berk Hess
Fixes issue with vsiten and Verlet buffers
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2014-09-30
Berk Hess
Avoid DLB with overloaded PME ranks
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2014-09-30
Berk Hess
Added GPU local wait to load balancing
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2014-09-29
Berk Hess
Domain decomposition now checks the rlist buffer
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2014-09-29
Berk Hess
SIMD acceleration for RB dihedrals
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2014-09-29
Berk Hess
Avoid PME tuning decreasing rcoulomb
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2014-09-29
Berk Hess
Fix calc_grid avoiding PME grid factor 84
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2014-09-09
Berk Hess
Fixed DD state collection issue
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2014-09-08
Berk Hess
Check for implicit solvent + Verlet scheme
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2014-08-28
Berk Hess
Fixed two PME issues with MPI+OpenMP
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2014-08-25
Berk Hess
Fixed bugs in vsiteN with OpenMP
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2014-08-24
Berk Hess
Initialize unused velocity constraint components
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2014-08-17
Berk Hess
Halved the cost of the pull communication
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2014-08-14
Berk Hess
Corrected SIMD math overflow documentation
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2014-08-10
Berk Hess
Added checks for TPI + Verlet scheme
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2014-08-05
Berk Hess
Fix hang with LJ-PME and empty domains
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2014-08-02
Berk Hess
Fixed PME bug with high OpenMP thread count
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2014-07-31
Berk Hess
Avoid division by 0 in nbnxn_search
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2014-06-29
Berk Hess
Take LJ-PME into account for table spacing
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2014-06-29
Berk Hess
Updated LJ-PME documentation
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2014-06-24
Berk Hess
Fixed the sign of mass perturbed contribution
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2014-06-20
Berk Hess
Fix g_mindist with pbc=XY
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2014-06-20
Berk Hess
Fixed shells with particle decomposition
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2014-06-18
Berk Hess
Fixed sign error in posres dvdl
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2014-06-17
Berk Hess
Updated mdrun -npme documentation
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2014-06-17
Berk Hess
Removed rounding issue in nbnxn Ewald table
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2014-06-14
Berk Hess
Fixed PME bug with #OpenMP-threads a large prime
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2014-06-13
Berk Hess
Changed appending file name error message
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2014-06-13
Berk Hess
Made shells work with the Verlet scheme
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2014-06-12
Berk Hess
Fixed perturbed wall interactions
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2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
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2014-06-11
Berk Hess
Decoupled repl_ex_nst from nstcalcenergy
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2014-06-11
Berk Hess
Made repl_ex time step more readable
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2014-06-10
Berk Hess
Replaced gmx_hostname_num by gmx_physicalnode_id_hash
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2014-06-09
Berk Hess
Set make_ndx max name length and count to 1024
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2014-06-05
Berk Hess
Fixed shift and switch modifiers, particularly for...
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2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
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2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
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2014-05-22
Berk Hess
Avoid energy drift with verlet-buffer-tolerance
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2014-05-09
Berk Hess
Minor tweaks to the DD setup
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2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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2014-04-23
Berk Hess
Fixed nbnxn FE list allocation issue
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2014-04-02
Berk Hess
Added LJ-PME and LJ Pot-switch to PME load estimate
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2014-03-24
Berk Hess
Adds cut-off checks for triclinic domain decomposition
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2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
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2014-03-23
Berk Hess
CUDA cut-off kernels now shift exclusion energies
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2014-03-11
Berk Hess
PME load balancing now works with LJ-PME
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2014-03-06
Berk Hess
Fixed exit with FEP with PME nodes without LJ-PME
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2014-03-05
Berk Hess
Buffer estimate now works with rvd-switch=0
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2014-02-26
Berk Hess
Free-energy now works with the Verlet scheme
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2014-02-25
Berk Hess
Fixes seperate PME nodes without LJ-PME
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2014-02-24
Berk Hess
Implemented LJ-PME nbnxn kernels
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2014-02-24
Berk Hess
Fixed bug with LJ pot-switch in 4xN kernels
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2014-02-19
Berk Hess
Implemented nbnxn LJ switch functions
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2014-01-30
Berk Hess
Made reference SIMD work again
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2014-01-29
Berk Hess
Automated Verlet rlist for NVE simulations
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2013-12-03
Berk Hess
Removed restriction of one reference pull group
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2013-12-02
Berk Hess
Made cutoff-scheme=Verlet the default
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2013-12-02
Berk Hess
Renamed verlet-buffer-drift to verlet-buffer-tolerance
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2013-12-01
Berk Hess
Fixed zero hardware thread count
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2013-11-29
Berk Hess
Created SIMD module
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2013-11-26
Berk Hess
Fixed return value of gmx_mtop_bondeds_free_energy
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2013-11-15
Berk Hess
corrected potential nbnxn SIMD memory issue
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2013-11-08
Berk Hess
fix nbnxn atom sorting with distant bondeds
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2013-11-07
Berk Hess
corrected dynamic load balancing when sharing GPUs
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